Berlin 2018 – scientific programme

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DS: Fachverband Dünne Schichten

DS 9: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials II (joint session O/MM/DS/TT/CPP)

DS 9.6: Talk

Monday, March 12, 2018, 16:15–16:30, HL 001

Effects of electronic correlations on the magnetic properties of organometallic molecules — •Sumanta Bhandary and Silke Biermann — Centre de Physique Thèorique, Ecole Polytechnique, 91128 Palaiseau, France

The realm of molecular spintronics relies on the external accessibility of molecular magnetic states. In correlated organometallic complexes, a delicate balance between the crystal field, Coulomb repulsion and dynamical hybridization between metal center and organic ligands dictates the electronic and magnetic properties and often poses challenges for an accurate theoretical modelling. We have employed density functional theory (DFT), the GW approach and Anderson’s impurity model (AIM) technique to study the ground state electronic and magnetic properties of transition metal-based porphyrin and phthalocyanine molecules, both in the gas phase [1] as well as while adsorbed on surfaces. Our study reveals that the dynamical correlation effects are important in order to accurately estimate spin-transition energies, magnetic anisotropy energies as well as the ground state electronic configurations in the molecular complexes. We have explored the manipulation of surface molecule interactions to externally influence the electronic and magnetic properties of the molecular system.

[1] S. Bhandary, M. Schüler, P. Thunström, I. di Marco, B. Brena, O. Eriksson, T. Wehling, and B. Sanyal, Phys. Rev. B 93, 155158 (2016).